7-(2,2-dimethylpropylsulfanyl)-2,2-dimethyl-5-methylideneheptane-3-thiol

C15H30S2 — CID 126549386

IUPAC7-(2,2-dimethylpropylsulfanyl)-2,2-dimethyl-5-methylideneheptane-3-thiol
SMILESC=C(CCSCC(C)(C)C)CC(S)C(C)(C)C
InChIInChI=1S/C15H30S2/c1-12(10-13(16)15(5,6)7)8-9-17-11-14(2,3)4/h13,16H,1,8-11H2,2-7H3
InChIKeyJCMQQPGORUSPKP-UHFFFAOYSA-N
MW274.54 g/mol
LogP5.45
Rot. Bonds6

About 7-(2,2-dimethylpropylsulfanyl)-2,2-dimethyl-5-methylideneheptane-3-thiol

7-(2,2-dimethylpropylsulfanyl)-2,2-dimethyl-5-methylideneheptane-3-thiol (PubChem CID 126549386) has the molecular formula C15H30S2 and a molecular weight of 274.54 g/mol. Its IUPAC name is 7-(2,2-dimethylpropylsulfanyl)-2,2-dimethyl-5-methylideneheptane-3-thiol.

Molecular Properties

Compound Name7-(2,2-dimethylpropylsulfanyl)-2,2-dimethyl-5-methylideneheptane-3-thiol
PubChem CID126549386
Molecular FormulaC15H30S2
Molecular Weight274.54 g/mol
Exact Mass274.18
IUPAC Name7-(2,2-dimethylpropylsulfanyl)-2,2-dimethyl-5-methylideneheptane-3-thiol
SMILESC=C(CCSCC(C)(C)C)CC(S)C(C)(C)C
InChIInChI=1S/C15H30S2/c1-12(10-13(16)15(5,6)7)8-9-17-11-14(2,3)4/h13,16H,1,8-11H2,2-7H3
InChIKeyJCMQQPGORUSPKP-UHFFFAOYSA-N
XLogP5.45
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500274.54
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

t-Butyl-neopentyl-dithiol-thione
CID 129819129
2,3,3-Trimethyl-4-methylsulfanyl-4-propylsulfanylhept-1-ene
CID 134930251
4-Ethylsulfanyl-2,3,3-trimethyl-4-methylsulfanylhex-1-ene
CID 134986735
3-(3,3-Dimethylbutan-2-ylsulfanyl)-2,4,4-trimethylpent-1-ene
CID 57660034
2-(6,6-Dimethyl-5-methylideneheptyl)thiolane
CID 58218963
(2R)-2-(6,6-dimethyl-5-methylideneheptyl)thiolane
CID 58348948
3-Butan-2-ylsulfanyl-2,4,4-trimethylhex-1-ene
CID 89226706
2-(Tert-butylsulfanylmethyl)-4-ethyl-4-methylhex-1-ene
CID 89228342
1-Tert-butylsulfanyl-5-(4,4-dimethyl-2-methylidenehexyl)sulfanyl-3,3,5-trimethylhexane
CID 89345082
3,6-Ditert-butyl-3a,6a-dihydrothieno[3,2-b]thiophene
CID 117731625
1-(2,2-Dimethylpropylsulfanyl)-6,6-dimethyl-3-methylideneheptane
CID 126513868
2,2-Dimethyl-5-methylideneoctane-3-thiol
CID 126513944

Frequently Asked Questions

What is the IUPAC name of 7-(2,2-dimethylpropylsulfanyl)-2,2-dimethyl-5-methylideneheptane-3-thiol?
The IUPAC name of 7-(2,2-dimethylpropylsulfanyl)-2,2-dimethyl-5-methylideneheptane-3-thiol (CID 126549386) is 7-(2,2-dimethylpropylsulfanyl)-2,2-dimethyl-5-methylideneheptane-3-thiol.
What is the SMILES notation for 7-(2,2-dimethylpropylsulfanyl)-2,2-dimethyl-5-methylideneheptane-3-thiol?
The canonical SMILES for 7-(2,2-dimethylpropylsulfanyl)-2,2-dimethyl-5-methylideneheptane-3-thiol is C=C(CCSCC(C)(C)C)CC(S)C(C)(C)C.
What is the InChIKey of 7-(2,2-dimethylpropylsulfanyl)-2,2-dimethyl-5-methylideneheptane-3-thiol?
The InChIKey is JCMQQPGORUSPKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30S2/c1-12(10-13(16)15(5,6)7)8-9-17-11-14(2,3)4/h13,16H,1,8-11H2,2-7H3.
What are the key properties of 7-(2,2-dimethylpropylsulfanyl)-2,2-dimethyl-5-methylideneheptane-3-thiol?
7-(2,2-dimethylpropylsulfanyl)-2,2-dimethyl-5-methylideneheptane-3-thiol has a molecular weight of 274.54 g/mol, XLogP of 5.45, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,2-dimethylpropylsulfanyl)-2,2-dimethyl-5-methylideneheptane-3-thiol is sourced from PubChem (CID 126549386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).