ethane;[2-methylidene-5-[(4Z)-4-methylsulfanylhepta-4,6-dienyl]pyrrolidin-1-yl]methanethiol

C18H35NS2 — CID 143738245

IUPACethane;[2-methylidene-5-[(4Z)-4-methylsulfanylhepta-4,6-dienyl]pyrrolidin-1-yl]methanethiol
SMILESC=C/C=C(/CCCC1CCC(=C)N1CS)SC.CC.CC
InChIInChI=1S/C14H23NS2.2C2H6/c1-4-6-14(17-3)8-5-7-13-10-9-12(2)15(13)11-16;2*1-2/h4,6,13,16H,1-2,5,7-11H2,3H3;2*1-2H3/b14-6-;;
InChIKeyXIHXDMKWAXSSKP-OPNWPNNRSA-N
MW329.62 g/mol
LogP6.51
Rot. Bonds7

About ethane;[2-methylidene-5-[(4Z)-4-methylsulfanylhepta-4,6-dienyl]pyrrolidin-1-yl]methanethiol

ethane;[2-methylidene-5-[(4Z)-4-methylsulfanylhepta-4,6-dienyl]pyrrolidin-1-yl]methanethiol (PubChem CID 143738245) has the molecular formula C18H35NS2 and a molecular weight of 329.62 g/mol. Its IUPAC name is ethane;[2-methylidene-5-[(4Z)-4-methylsulfanylhepta-4,6-dienyl]pyrrolidin-1-yl]methanethiol.

Molecular Properties

Compound Nameethane;[2-methylidene-5-[(4Z)-4-methylsulfanylhepta-4,6-dienyl]pyrrolidin-1-yl]methanethiol
PubChem CID143738245
Molecular FormulaC18H35NS2
Molecular Weight329.62 g/mol
Exact Mass329.22
IUPAC Nameethane;[2-methylidene-5-[(4Z)-4-methylsulfanylhepta-4,6-dienyl]pyrrolidin-1-yl]methanethiol
SMILESC=C/C=C(/CCCC1CCC(=C)N1CS)SC.CC.CC
InChIInChI=1S/C14H23NS2.2C2H6/c1-4-6-14(17-3)8-5-7-13-10-9-12(2)15(13)11-16;2*1-2/h4,6,13,16H,1-2,5,7-11H2,3H3;2*1-2H3/b14-6-;;
InChIKeyXIHXDMKWAXSSKP-OPNWPNNRSA-N
XLogP6.51
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.62
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;[2-methylidene-5-[(4Z)-4-methylsulfanylhepta-4,6-dienyl]pyrrolidin-1-yl]methanethiol?
The IUPAC name of ethane;[2-methylidene-5-[(4Z)-4-methylsulfanylhepta-4,6-dienyl]pyrrolidin-1-yl]methanethiol (CID 143738245) is ethane;[2-methylidene-5-[(4Z)-4-methylsulfanylhepta-4,6-dienyl]pyrrolidin-1-yl]methanethiol.
What is the SMILES notation for ethane;[2-methylidene-5-[(4Z)-4-methylsulfanylhepta-4,6-dienyl]pyrrolidin-1-yl]methanethiol?
The canonical SMILES for ethane;[2-methylidene-5-[(4Z)-4-methylsulfanylhepta-4,6-dienyl]pyrrolidin-1-yl]methanethiol is C=C/C=C(/CCCC1CCC(=C)N1CS)SC.CC.CC.
What is the InChIKey of ethane;[2-methylidene-5-[(4Z)-4-methylsulfanylhepta-4,6-dienyl]pyrrolidin-1-yl]methanethiol?
The InChIKey is XIHXDMKWAXSSKP-OPNWPNNRSA-N. The full InChI is InChI=1S/C14H23NS2.2C2H6/c1-4-6-14(17-3)8-5-7-13-10-9-12(2)15(13)11-16;2*1-2/h4,6,13,16H,1-2,5,7-11H2,3H3;2*1-2H3/b14-6-;;.
What are the key properties of ethane;[2-methylidene-5-[(4Z)-4-methylsulfanylhepta-4,6-dienyl]pyrrolidin-1-yl]methanethiol?
ethane;[2-methylidene-5-[(4Z)-4-methylsulfanylhepta-4,6-dienyl]pyrrolidin-1-yl]methanethiol has a molecular weight of 329.62 g/mol, XLogP of 6.51, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[2-methylidene-5-[(4Z)-4-methylsulfanylhepta-4,6-dienyl]pyrrolidin-1-yl]methanethiol is sourced from PubChem (CID 143738245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).