(1S,13R)-10-cyclopropyl-17-ethyl-6-thiatricyclo[10.3.2.013,15]heptadec-16-ene

C21H34S — CID 155277058

IUPAC(1S,13R)-10-cyclopropyl-17-ethyl-6-thiatricyclo[10.3.2.013,15]heptadec-16-ene
SMILESCCC1=C[C@H]2CCCCSCCCC(C3CC3)CC1[C@@H]1CC12
InChIInChI=1S/C21H34S/c1-2-15-12-18-6-3-4-10-22-11-5-7-17(16-8-9-16)13-19(15)21-14-20(18)21/h12,16-21H,2-11,13-14H2,1H3/t17?,18-,19?,20?,21+/m1/s1
InChIKeyAPLIUCGCSMFVTA-KQNAIQNQSA-N
MW318.57 g/mol
LogP6.32
Rot. Bonds2

About (1S,13R)-10-cyclopropyl-17-ethyl-6-thiatricyclo[10.3.2.013,15]heptadec-16-ene

(1S,13R)-10-cyclopropyl-17-ethyl-6-thiatricyclo[10.3.2.013,15]heptadec-16-ene (PubChem CID 155277058) has the molecular formula C21H34S and a molecular weight of 318.57 g/mol. Its IUPAC name is (1S,13R)-10-cyclopropyl-17-ethyl-6-thiatricyclo[10.3.2.013,15]heptadec-16-ene.

Molecular Properties

Compound Name(1S,13R)-10-cyclopropyl-17-ethyl-6-thiatricyclo[10.3.2.013,15]heptadec-16-ene
PubChem CID155277058
Molecular FormulaC21H34S
Molecular Weight318.57 g/mol
Exact Mass318.24
IUPAC Name(1S,13R)-10-cyclopropyl-17-ethyl-6-thiatricyclo[10.3.2.013,15]heptadec-16-ene
SMILESCCC1=C[C@H]2CCCCSCCCC(C3CC3)CC1[C@@H]1CC12
InChIInChI=1S/C21H34S/c1-2-15-12-18-6-3-4-10-22-11-5-7-17(16-8-9-16)13-19(15)21-14-20(18)21/h12,16-21H,2-11,13-14H2,1H3/t17?,18-,19?,20?,21+/m1/s1
InChIKeyAPLIUCGCSMFVTA-KQNAIQNQSA-N
XLogP6.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.57
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1S,13R)-10-cyclopropyl-17-ethyl-6-thiatricyclo[10.3.2.013,15]heptadec-16-ene with MolForge

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Related Compounds

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CID 166450006
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CID 129819327
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CID 71052562
1-[(2Z)-2-ethylidene-3-iodopentyl]sulfanyl-6-octan-2-ylcyclohexene
CID 89167804
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CID 132235754
4,6-Bis(dodecylsulfanyl)-1,3,4,6-tetramethylcyclohexene
CID 154388015
4-undecan-6-yl-3,6-dihydro-2H-thiopyran
CID 155138731
5-(4-Dodecylsulfanylpent-1-en-2-yl)-4,4-dimethylcyclohexene
CID 155311611
(2R)-7-cyclohexa-1,5-dien-1-yl-2-cyclopropyl-6-methyl-2,3,4,5-tetrahydrothiepine
CID 163902094
(3S)-6-ethyl-3,6-dimethyl-4-(2-methylidene-5-tridecylsulfanylhexyl)cycloheptene
CID 169584466
(3E)-4-[4-(cyclobutylmethyl)heptan-2-yl]-3-ethylidene-1,1,5-trimethylthiane
CID 173829787
3-methyl-2-propyl-3-[(2R)-2-[(7R)-3,3,5-trimethyl-2-bicyclo[5.1.0]oct-4-enyl]propyl]thiolane
CID 173910562

Frequently Asked Questions

What is the IUPAC name of (1S,13R)-10-cyclopropyl-17-ethyl-6-thiatricyclo[10.3.2.013,15]heptadec-16-ene?
The IUPAC name of (1S,13R)-10-cyclopropyl-17-ethyl-6-thiatricyclo[10.3.2.013,15]heptadec-16-ene (CID 155277058) is (1S,13R)-10-cyclopropyl-17-ethyl-6-thiatricyclo[10.3.2.013,15]heptadec-16-ene.
What is the SMILES notation for (1S,13R)-10-cyclopropyl-17-ethyl-6-thiatricyclo[10.3.2.013,15]heptadec-16-ene?
The canonical SMILES for (1S,13R)-10-cyclopropyl-17-ethyl-6-thiatricyclo[10.3.2.013,15]heptadec-16-ene is CCC1=C[C@H]2CCCCSCCCC(C3CC3)CC1[C@@H]1CC12.
What is the InChIKey of (1S,13R)-10-cyclopropyl-17-ethyl-6-thiatricyclo[10.3.2.013,15]heptadec-16-ene?
The InChIKey is APLIUCGCSMFVTA-KQNAIQNQSA-N. The full InChI is InChI=1S/C21H34S/c1-2-15-12-18-6-3-4-10-22-11-5-7-17(16-8-9-16)13-19(15)21-14-20(18)21/h12,16-21H,2-11,13-14H2,1H3/t17?,18-,19?,20?,21+/m1/s1.
What are the key properties of (1S,13R)-10-cyclopropyl-17-ethyl-6-thiatricyclo[10.3.2.013,15]heptadec-16-ene?
(1S,13R)-10-cyclopropyl-17-ethyl-6-thiatricyclo[10.3.2.013,15]heptadec-16-ene has a molecular weight of 318.57 g/mol, XLogP of 6.32, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,13R)-10-cyclopropyl-17-ethyl-6-thiatricyclo[10.3.2.013,15]heptadec-16-ene is sourced from PubChem (CID 155277058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).