(7S,11R)-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane-1-thiol

C14H20S — CID 102184392

IUPAC(7S,11R)-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane-1-thiol
SMILESSC12CC3C[C@@H]4C5CC(CC41)CC2[C@H]5C3
InChIInChI=1S/C14H20S/c15-14-6-8-2-10-9-1-7(4-12(10)14)5-13(14)11(9)3-8/h7-13,15H,1-6H2/t7?,8?,9?,10-,11+,12?,13?,14?
InChIKeySAYHNLBKHGJWOO-FLDLDNQJSA-N
MW220.38 g/mol
LogP3.38
Rot. Bonds

About (7S,11R)-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane-1-thiol

(7S,11R)-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane-1-thiol (PubChem CID 102184392) has the molecular formula C14H20S and a molecular weight of 220.38 g/mol. Its IUPAC name is (7S,11R)-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane-1-thiol.

Molecular Properties

Compound Name(7S,11R)-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane-1-thiol
PubChem CID102184392
Molecular FormulaC14H20S
Molecular Weight220.38 g/mol
Exact Mass220.13
IUPAC Name(7S,11R)-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane-1-thiol
SMILESSC12CC3C[C@@H]4C5CC(CC41)CC2[C@H]5C3
InChIInChI=1S/C14H20S/c15-14-6-8-2-10-9-1-7(4-12(10)14)5-13(14)11(9)3-8/h7-13,15H,1-6H2/t7?,8?,9?,10-,11+,12?,13?,14?
InChIKeySAYHNLBKHGJWOO-FLDLDNQJSA-N
XLogP3.38
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.38
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-fluoropentacyclo[7.3.1.14,12.02,7.06,11]tetradecane
CID 13046553
(2R,7R,11S,12S)-1-(2-bromoethyl)pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane
CID 71623652
1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl nitrate
CID 59188239
N-[(2R,7R,11R,12S)-1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl]acetamide
CID 98043818
ethane;pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane
CID 91434011
(1R,2R,4S,6R,7S,9S,11R,12S)-1,2-diethoxypentacyclo[7.3.1.14,12.02,7.06,11]tetradecane
CID 42602354
bromo-(2-bromo-1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)oxidanium
CID 134847507
hexacyclo[6.4.2.13,11.01,6.05,10.011,13]pentadecane
CID 58460580
(6R)-tricyclo[2.2.1.02,6]heptan-1-ol
CID 135045430
N-[4-[4-(1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 176633242
4-ethenylpentacyclo[7.3.1.14,12.02,7.06,11]tetradecane
CID 59018503
4-ethylpentacyclo[7.3.1.14,12.02,7.06,11]tetradecane
CID 59157224

Frequently Asked Questions

What is the IUPAC name of (7S,11R)-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane-1-thiol?
The IUPAC name of (7S,11R)-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane-1-thiol (CID 102184392) is (7S,11R)-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane-1-thiol.
What is the SMILES notation for (7S,11R)-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane-1-thiol?
The canonical SMILES for (7S,11R)-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane-1-thiol is SC12CC3C[C@@H]4C5CC(CC41)CC2[C@H]5C3.
What is the InChIKey of (7S,11R)-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane-1-thiol?
The InChIKey is SAYHNLBKHGJWOO-FLDLDNQJSA-N. The full InChI is InChI=1S/C14H20S/c15-14-6-8-2-10-9-1-7(4-12(10)14)5-13(14)11(9)3-8/h7-13,15H,1-6H2/t7?,8?,9?,10-,11+,12?,13?,14?.
What are the key properties of (7S,11R)-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane-1-thiol?
(7S,11R)-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane-1-thiol has a molecular weight of 220.38 g/mol, XLogP of 3.38, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,11R)-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane-1-thiol is sourced from PubChem (CID 102184392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).