1-(1-amino-2,4,4-trimethyl-5-prop-2-enylsulfanylpentan-2-yl)sulfanyl-3-methylbut-3-ene-2-thiol

C16H31NS3 — CID 166755666

IUPAC1-(1-amino-2,4,4-trimethyl-5-prop-2-enylsulfanylpentan-2-yl)sulfanyl-3-methylbut-3-ene-2-thiol
SMILESC=CCSCC(C)(C)CC(C)(CN)SCC(S)C(=C)C
InChIInChI=1S/C16H31NS3/c1-7-8-19-12-15(4,5)10-16(6,11-17)20-9-14(18)13(2)3/h7,14,18H,1-2,8-12,17H2,3-6H3
InChIKeyDHCPRKVCWYZSLW-UHFFFAOYSA-N
MW333.63 g/mol
LogP4.65
Rot. Bonds11

About 1-(1-amino-2,4,4-trimethyl-5-prop-2-enylsulfanylpentan-2-yl)sulfanyl-3-methylbut-3-ene-2-thiol

1-(1-amino-2,4,4-trimethyl-5-prop-2-enylsulfanylpentan-2-yl)sulfanyl-3-methylbut-3-ene-2-thiol (PubChem CID 166755666) has the molecular formula C16H31NS3 and a molecular weight of 333.63 g/mol. Its IUPAC name is 1-(1-amino-2,4,4-trimethyl-5-prop-2-enylsulfanylpentan-2-yl)sulfanyl-3-methylbut-3-ene-2-thiol.

Molecular Properties

Compound Name1-(1-amino-2,4,4-trimethyl-5-prop-2-enylsulfanylpentan-2-yl)sulfanyl-3-methylbut-3-ene-2-thiol
PubChem CID166755666
Molecular FormulaC16H31NS3
Molecular Weight333.63 g/mol
Exact Mass333.16
IUPAC Name1-(1-amino-2,4,4-trimethyl-5-prop-2-enylsulfanylpentan-2-yl)sulfanyl-3-methylbut-3-ene-2-thiol
SMILESC=CCSCC(C)(C)CC(C)(CN)SCC(S)C(=C)C
InChIInChI=1S/C16H31NS3/c1-7-8-19-12-15(4,5)10-16(6,11-17)20-9-14(18)13(2)3/h7,14,18H,1-2,8-12,17H2,3-6H3
InChIKeyDHCPRKVCWYZSLW-UHFFFAOYSA-N
XLogP4.65
TPSA26.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.63
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 1-(1-amino-2,4,4-trimethyl-5-prop-2-enylsulfanylpentan-2-yl)sulfanyl-3-methylbut-3-ene-2-thiol?
The IUPAC name of 1-(1-amino-2,4,4-trimethyl-5-prop-2-enylsulfanylpentan-2-yl)sulfanyl-3-methylbut-3-ene-2-thiol (CID 166755666) is 1-(1-amino-2,4,4-trimethyl-5-prop-2-enylsulfanylpentan-2-yl)sulfanyl-3-methylbut-3-ene-2-thiol.
What is the SMILES notation for 1-(1-amino-2,4,4-trimethyl-5-prop-2-enylsulfanylpentan-2-yl)sulfanyl-3-methylbut-3-ene-2-thiol?
The canonical SMILES for 1-(1-amino-2,4,4-trimethyl-5-prop-2-enylsulfanylpentan-2-yl)sulfanyl-3-methylbut-3-ene-2-thiol is C=CCSCC(C)(C)CC(C)(CN)SCC(S)C(=C)C.
What is the InChIKey of 1-(1-amino-2,4,4-trimethyl-5-prop-2-enylsulfanylpentan-2-yl)sulfanyl-3-methylbut-3-ene-2-thiol?
The InChIKey is DHCPRKVCWYZSLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NS3/c1-7-8-19-12-15(4,5)10-16(6,11-17)20-9-14(18)13(2)3/h7,14,18H,1-2,8-12,17H2,3-6H3.
What are the key properties of 1-(1-amino-2,4,4-trimethyl-5-prop-2-enylsulfanylpentan-2-yl)sulfanyl-3-methylbut-3-ene-2-thiol?
1-(1-amino-2,4,4-trimethyl-5-prop-2-enylsulfanylpentan-2-yl)sulfanyl-3-methylbut-3-ene-2-thiol has a molecular weight of 333.63 g/mol, XLogP of 4.65, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-amino-2,4,4-trimethyl-5-prop-2-enylsulfanylpentan-2-yl)sulfanyl-3-methylbut-3-ene-2-thiol is sourced from PubChem (CID 166755666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).