5-(chloromethyl)-8-methyl-9-sulfanylidene-4,6,8,10-tetrazatricyclo[8.7.0.02,7]heptadeca-2(7),5-dien-3-one

C15H21ClN4OS — CID 135484674

IUPAC5-(chloromethyl)-8-methyl-9-sulfanylidene-4,6,8,10-tetrazatricyclo[8.7.0.02,7]heptadeca-2(7),5-dien-3-one
SMILESCN1C(=S)N2CCCCCCCC2c2c1nc(CCl)[nH]c2=O
InChIInChI=1S/C15H21ClN4OS/c1-19-13-12(14(21)18-11(9-16)17-13)10-7-5-3-2-4-6-8-20(10)15(19)22/h10H,2-9H2,1H3,(H,17,18,21)
InChIKeyVYXVBHDAUAXCIT-UHFFFAOYSA-N
MW340.88 g/mol
LogP2.94
Rot. Bonds1

About 5-(chloromethyl)-8-methyl-9-sulfanylidene-4,6,8,10-tetrazatricyclo[8.7.0.02,7]heptadeca-2(7),5-dien-3-one

5-(chloromethyl)-8-methyl-9-sulfanylidene-4,6,8,10-tetrazatricyclo[8.7.0.02,7]heptadeca-2(7),5-dien-3-one (PubChem CID 135484674) has the molecular formula C15H21ClN4OS and a molecular weight of 340.88 g/mol. Its IUPAC name is 5-(chloromethyl)-8-methyl-9-sulfanylidene-4,6,8,10-tetrazatricyclo[8.7.0.02,7]heptadeca-2(7),5-dien-3-one.

Molecular Properties

Compound Name5-(chloromethyl)-8-methyl-9-sulfanylidene-4,6,8,10-tetrazatricyclo[8.7.0.02,7]heptadeca-2(7),5-dien-3-one
PubChem CID135484674
Molecular FormulaC15H21ClN4OS
Molecular Weight340.88 g/mol
Exact Mass340.11
IUPAC Name5-(chloromethyl)-8-methyl-9-sulfanylidene-4,6,8,10-tetrazatricyclo[8.7.0.02,7]heptadeca-2(7),5-dien-3-one
SMILESCN1C(=S)N2CCCCCCCC2c2c1nc(CCl)[nH]c2=O
InChIInChI=1S/C15H21ClN4OS/c1-19-13-12(14(21)18-11(9-16)17-13)10-7-5-3-2-4-6-8-20(10)15(19)22/h10H,2-9H2,1H3,(H,17,18,21)
InChIKeyVYXVBHDAUAXCIT-UHFFFAOYSA-N
XLogP2.94
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.88
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N,N,8-trimethyl-3,9-dioxo-4,6,8,10-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),5-diene-5-carboxamide
CID 135492436
(7aS)-2-methyl-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one
CID 41097902
8-methyl-5-(piperazine-1-carbonyl)-4,6,8,10-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),5-diene-3,9-dione
CID 135464197
8-butyl-5-(pyrrolidine-1-carbonyl)-4,6,8,10-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),5-diene-3,9-dione
CID 135492572
(4bR,8aS)-2-(chloromethyl)-4b,5,6,7,8,8a-hexahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 95659011
2-(chloromethyl)-4-cyclopentyl-5-iodo-1H-pyrimidin-6-one
CID 136729885
4-chloro-5-(2-methylpiperidin-1-yl)-1H-pyridazin-6-one
CID 82213966
4-methyl-1,3,8-triazatricyclo[8.5.0.02,7]pentadeca-2(7),3,5-trien-9-one
CID 81136783
7-[(4-hydroxyphenyl)methyl]-2-(2-methylpiperidin-1-yl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136707099
2-chloro-4-methyl-5,6a,7,8,9,10-hexahydropyrido[2,1-h]pteridin-6-one
CID 114044663
7-[[4-(diethylamino)phenyl]methyl]-2-[(2S)-2-methylpiperidin-1-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136888396
(3R,10S)-1,8-diazatricyclo[8.4.0.03,8]tetradecane-2,9-dione
CID 97436024

Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-8-methyl-9-sulfanylidene-4,6,8,10-tetrazatricyclo[8.7.0.02,7]heptadeca-2(7),5-dien-3-one?
The IUPAC name of 5-(chloromethyl)-8-methyl-9-sulfanylidene-4,6,8,10-tetrazatricyclo[8.7.0.02,7]heptadeca-2(7),5-dien-3-one (CID 135484674) is 5-(chloromethyl)-8-methyl-9-sulfanylidene-4,6,8,10-tetrazatricyclo[8.7.0.02,7]heptadeca-2(7),5-dien-3-one.
What is the SMILES notation for 5-(chloromethyl)-8-methyl-9-sulfanylidene-4,6,8,10-tetrazatricyclo[8.7.0.02,7]heptadeca-2(7),5-dien-3-one?
The canonical SMILES for 5-(chloromethyl)-8-methyl-9-sulfanylidene-4,6,8,10-tetrazatricyclo[8.7.0.02,7]heptadeca-2(7),5-dien-3-one is CN1C(=S)N2CCCCCCCC2c2c1nc(CCl)[nH]c2=O.
What is the InChIKey of 5-(chloromethyl)-8-methyl-9-sulfanylidene-4,6,8,10-tetrazatricyclo[8.7.0.02,7]heptadeca-2(7),5-dien-3-one?
The InChIKey is VYXVBHDAUAXCIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN4OS/c1-19-13-12(14(21)18-11(9-16)17-13)10-7-5-3-2-4-6-8-20(10)15(19)22/h10H,2-9H2,1H3,(H,17,18,21).
What are the key properties of 5-(chloromethyl)-8-methyl-9-sulfanylidene-4,6,8,10-tetrazatricyclo[8.7.0.02,7]heptadeca-2(7),5-dien-3-one?
5-(chloromethyl)-8-methyl-9-sulfanylidene-4,6,8,10-tetrazatricyclo[8.7.0.02,7]heptadeca-2(7),5-dien-3-one has a molecular weight of 340.88 g/mol, XLogP of 2.94, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-8-methyl-9-sulfanylidene-4,6,8,10-tetrazatricyclo[8.7.0.02,7]heptadeca-2(7),5-dien-3-one is sourced from PubChem (CID 135484674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).