(6E)-5,5,8,8-tetramethyl-4-pentyldeca-6,9-diene-1-thiol

C19H36S — CID 126685198

IUPAC(6E)-5,5,8,8-tetramethyl-4-pentyldeca-6,9-diene-1-thiol
SMILESC=CC(C)(C)/C=C/C(C)(C)C(CCCS)CCCCC
InChIInChI=1S/C19H36S/c1-7-9-10-12-17(13-11-16-20)19(5,6)15-14-18(3,4)8-2/h8,14-15,17,20H,2,7,9-13,16H2,1,3-6H3/b15-14+
InChIKeyBHKKGZYCUNAKKM-CCEZHUSRSA-N
MW296.56 g/mol
LogP6.69
Rot. Bonds11

About (6E)-5,5,8,8-tetramethyl-4-pentyldeca-6,9-diene-1-thiol

(6E)-5,5,8,8-tetramethyl-4-pentyldeca-6,9-diene-1-thiol (PubChem CID 126685198) has the molecular formula C19H36S and a molecular weight of 296.56 g/mol. Its IUPAC name is (6E)-5,5,8,8-tetramethyl-4-pentyldeca-6,9-diene-1-thiol.

Molecular Properties

Compound Name(6E)-5,5,8,8-tetramethyl-4-pentyldeca-6,9-diene-1-thiol
PubChem CID126685198
Molecular FormulaC19H36S
Molecular Weight296.56 g/mol
Exact Mass296.25
IUPAC Name(6E)-5,5,8,8-tetramethyl-4-pentyldeca-6,9-diene-1-thiol
SMILESC=CC(C)(C)/C=C/C(C)(C)C(CCCS)CCCCC
InChIInChI=1S/C19H36S/c1-7-9-10-12-17(13-11-16-20)19(5,6)15-14-18(3,4)8-2/h8,14-15,17,20H,2,7,9-13,16H2,1,3-6H3/b15-14+
InChIKeyBHKKGZYCUNAKKM-CCEZHUSRSA-N
XLogP6.69
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.56
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-tert-butyldecane-1-thiol
CID 88900785
4-[tris(methylperoxy)methyl]dodecane-1-thiol
CID 151191840
3-[tris[(2-methylpropan-2-yl)oxy]methyl]undecane-1-thiol
CID 150305837
6-tert-butylundecane
CID 90714582
1,1-diethoxy-2-(3-sulfanylpropyl)decan-1-ol
CID 150178419
3,3-dimethylnonadec-1-en-4-amine;hydrochloride
CID 175129855
11-(1-sulfanyltricosan-9-yl)tricosane-1,11,23-trithiol
CID 57048669
9-tert-butylhenicosane
CID 150708915
4-ethyldecane-1-thiol
CID 87200065
3-nonylhexane-1,6-dithiol
CID 88810503
3-(trichloromethyl)undecane-1-thiol
CID 150544177
2-methyl-3-prop-2-enylheptadecan-2-amine;hydrochloride
CID 173035002

Frequently Asked Questions

What is the IUPAC name of (6E)-5,5,8,8-tetramethyl-4-pentyldeca-6,9-diene-1-thiol?
The IUPAC name of (6E)-5,5,8,8-tetramethyl-4-pentyldeca-6,9-diene-1-thiol (CID 126685198) is (6E)-5,5,8,8-tetramethyl-4-pentyldeca-6,9-diene-1-thiol.
What is the SMILES notation for (6E)-5,5,8,8-tetramethyl-4-pentyldeca-6,9-diene-1-thiol?
The canonical SMILES for (6E)-5,5,8,8-tetramethyl-4-pentyldeca-6,9-diene-1-thiol is C=CC(C)(C)/C=C/C(C)(C)C(CCCS)CCCCC.
What is the InChIKey of (6E)-5,5,8,8-tetramethyl-4-pentyldeca-6,9-diene-1-thiol?
The InChIKey is BHKKGZYCUNAKKM-CCEZHUSRSA-N. The full InChI is InChI=1S/C19H36S/c1-7-9-10-12-17(13-11-16-20)19(5,6)15-14-18(3,4)8-2/h8,14-15,17,20H,2,7,9-13,16H2,1,3-6H3/b15-14+.
What are the key properties of (6E)-5,5,8,8-tetramethyl-4-pentyldeca-6,9-diene-1-thiol?
(6E)-5,5,8,8-tetramethyl-4-pentyldeca-6,9-diene-1-thiol has a molecular weight of 296.56 g/mol, XLogP of 6.69, 11 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-5,5,8,8-tetramethyl-4-pentyldeca-6,9-diene-1-thiol is sourced from PubChem (CID 126685198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).