2-[(3S)-3-methyl-4-methylsulfanyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]phenol

C17H18N4OS — CID 163374232

IUPAC2-[(3S)-3-methyl-4-methylsulfanyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]phenol
SMILESCSN1CCc2[nH]c3nnc(-c4ccccc4O)cc3c2[C@@H]1C
InChIInChI=1S/C17H18N4OS/c1-10-16-12-9-14(11-5-3-4-6-15(11)22)19-20-17(12)18-13(16)7-8-21(10)23-2/h3-6,9-10,22H,7-8H2,1-2H3,(H,18,20)/t10-/m0/s1
InChIKeyDKXFWBBFCGVGIE-JTQLQIEISA-N
MW326.43 g/mol
LogP3.53
Rot. Bonds2

About 2-[(3S)-3-methyl-4-methylsulfanyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]phenol

2-[(3S)-3-methyl-4-methylsulfanyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]phenol (PubChem CID 163374232) has the molecular formula C17H18N4OS and a molecular weight of 326.43 g/mol. Its IUPAC name is 2-[(3S)-3-methyl-4-methylsulfanyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]phenol.

Molecular Properties

Compound Name2-[(3S)-3-methyl-4-methylsulfanyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]phenol
PubChem CID163374232
Molecular FormulaC17H18N4OS
Molecular Weight326.43 g/mol
Exact Mass326.12
IUPAC Name2-[(3S)-3-methyl-4-methylsulfanyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]phenol
SMILESCSN1CCc2[nH]c3nnc(-c4ccccc4O)cc3c2[C@@H]1C
InChIInChI=1S/C17H18N4OS/c1-10-16-12-9-14(11-5-3-4-6-15(11)22)19-20-17(12)18-13(16)7-8-21(10)23-2/h3-6,9-10,22H,7-8H2,1-2H3,(H,18,20)/t10-/m0/s1
InChIKeyDKXFWBBFCGVGIE-JTQLQIEISA-N
XLogP3.53
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.43
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-methyl-4-methylsulfanyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]phenol?
The IUPAC name of 2-[(3S)-3-methyl-4-methylsulfanyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]phenol (CID 163374232) is 2-[(3S)-3-methyl-4-methylsulfanyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]phenol.
What is the SMILES notation for 2-[(3S)-3-methyl-4-methylsulfanyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]phenol?
The canonical SMILES for 2-[(3S)-3-methyl-4-methylsulfanyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]phenol is CSN1CCc2[nH]c3nnc(-c4ccccc4O)cc3c2[C@@H]1C.
What is the InChIKey of 2-[(3S)-3-methyl-4-methylsulfanyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]phenol?
The InChIKey is DKXFWBBFCGVGIE-JTQLQIEISA-N. The full InChI is InChI=1S/C17H18N4OS/c1-10-16-12-9-14(11-5-3-4-6-15(11)22)19-20-17(12)18-13(16)7-8-21(10)23-2/h3-6,9-10,22H,7-8H2,1-2H3,(H,18,20)/t10-/m0/s1.
What are the key properties of 2-[(3S)-3-methyl-4-methylsulfanyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]phenol?
2-[(3S)-3-methyl-4-methylsulfanyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]phenol has a molecular weight of 326.43 g/mol, XLogP of 3.53, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-methyl-4-methylsulfanyl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]phenol is sourced from PubChem (CID 163374232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).