ethane;ethene;(Z)-3-methyldec-3-ene;(2E,5Z)-tetradeca-2,5-diene-6-thiol

C31H64S — CID 172567606

IUPACethane;ethene;(Z)-3-methyldec-3-ene;(2E,5Z)-tetradeca-2,5-diene-6-thiol
SMILESC/C=C/C/C=C(\S)CCCCCCCC.C=C.CC.CC.CCCCCC/C=C(/C)CC
InChIInChI=1S/C14H26S.C11H22.2C2H6.C2H4/c1-3-5-7-8-9-11-13-14(15)12-10-6-4-2;1-4-6-7-8-9-10-11(3)5-2;3*1-2/h4,6,12,15H,3,5,7-11,13H2,1-2H3;10H,4-9H2,1-3H3;2*1-2H3;1-2H2/b6-4+,14-12-;11-10-;;;
InChIKeyHKNIWZWAKADNOC-PUEMBBBCSA-N
MW468.92 g/mol
LogP12.68
Rot. Bonds15

About ethane;ethene;(Z)-3-methyldec-3-ene;(2E,5Z)-tetradeca-2,5-diene-6-thiol

ethane;ethene;(Z)-3-methyldec-3-ene;(2E,5Z)-tetradeca-2,5-diene-6-thiol (PubChem CID 172567606) has the molecular formula C31H64S and a molecular weight of 468.92 g/mol. Its IUPAC name is ethane;ethene;(Z)-3-methyldec-3-ene;(2E,5Z)-tetradeca-2,5-diene-6-thiol.

Molecular Properties

Compound Nameethane;ethene;(Z)-3-methyldec-3-ene;(2E,5Z)-tetradeca-2,5-diene-6-thiol
PubChem CID172567606
Molecular FormulaC31H64S
Molecular Weight468.92 g/mol
Exact Mass468.47
IUPAC Nameethane;ethene;(Z)-3-methyldec-3-ene;(2E,5Z)-tetradeca-2,5-diene-6-thiol
SMILESC/C=C/C/C=C(\S)CCCCCCCC.C=C.CC.CC.CCCCCC/C=C(/C)CC
InChIInChI=1S/C14H26S.C11H22.2C2H6.C2H4/c1-3-5-7-8-9-11-13-14(15)12-10-6-4-2;1-4-6-7-8-9-10-11(3)5-2;3*1-2/h4,6,12,15H,3,5,7-11,13H2,1-2H3;10H,4-9H2,1-3H3;2*1-2H3;1-2H2/b6-4+,14-12-;11-10-;;;
InChIKeyHKNIWZWAKADNOC-PUEMBBBCSA-N
XLogP12.68
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.92
LogP ≤ 512.68
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

(Z)-3-methylheptadec-3-ene
CID 159647191
3-methylicos-3-ene
CID 91445266
(Z)-3-methylpentadec-3-ene
CID 14954714
3-methyloctadec-3-ene
CID 91073568
(E)-3-methylnon-3-ene
CID 5364647
6-methyldocos-6-ene
CID 629460
(E)-9-methylnonadec-9-ene
CID 14783585
7-methylhenicos-7-ene
CID 173033031
(E)-10-methylnonadec-9-ene
CID 5364653
7-methyloctadec-7-ene
CID 123477460
(Z)-but-2-ene;ethane;methanol;(E)-3-methyloct-3-ene;(E)-pent-2-ene;propane
CID 145047321
2-methyldec-2-ene;(E)-3-methyloct-3-ene
CID 158273122

Frequently Asked Questions

What is the IUPAC name of ethane;ethene;(Z)-3-methyldec-3-ene;(2E,5Z)-tetradeca-2,5-diene-6-thiol?
The IUPAC name of ethane;ethene;(Z)-3-methyldec-3-ene;(2E,5Z)-tetradeca-2,5-diene-6-thiol (CID 172567606) is ethane;ethene;(Z)-3-methyldec-3-ene;(2E,5Z)-tetradeca-2,5-diene-6-thiol.
What is the SMILES notation for ethane;ethene;(Z)-3-methyldec-3-ene;(2E,5Z)-tetradeca-2,5-diene-6-thiol?
The canonical SMILES for ethane;ethene;(Z)-3-methyldec-3-ene;(2E,5Z)-tetradeca-2,5-diene-6-thiol is C/C=C/C/C=C(\S)CCCCCCCC.C=C.CC.CC.CCCCCC/C=C(/C)CC.
What is the InChIKey of ethane;ethene;(Z)-3-methyldec-3-ene;(2E,5Z)-tetradeca-2,5-diene-6-thiol?
The InChIKey is HKNIWZWAKADNOC-PUEMBBBCSA-N. The full InChI is InChI=1S/C14H26S.C11H22.2C2H6.C2H4/c1-3-5-7-8-9-11-13-14(15)12-10-6-4-2;1-4-6-7-8-9-10-11(3)5-2;3*1-2/h4,6,12,15H,3,5,7-11,13H2,1-2H3;10H,4-9H2,1-3H3;2*1-2H3;1-2H2/b6-4+,14-12-;11-10-;;;.
What are the key properties of ethane;ethene;(Z)-3-methyldec-3-ene;(2E,5Z)-tetradeca-2,5-diene-6-thiol?
ethane;ethene;(Z)-3-methyldec-3-ene;(2E,5Z)-tetradeca-2,5-diene-6-thiol has a molecular weight of 468.92 g/mol, XLogP of 12.68, 15 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethene;(Z)-3-methyldec-3-ene;(2E,5Z)-tetradeca-2,5-diene-6-thiol is sourced from PubChem (CID 172567606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).