2-(4-hexan-3-ylcyclohexa-2,4-dien-1-yl)sulfanylethanamine

C14H25NS — CID 134316613

IUPAC2-(4-hexan-3-ylcyclohexa-2,4-dien-1-yl)sulfanylethanamine
SMILESCCCC(CC)C1=CCC(SCCN)C=C1
InChIInChI=1S/C14H25NS/c1-3-5-12(4-2)13-6-8-14(9-7-13)16-11-10-15/h6-8,12,14H,3-5,9-11,15H2,1-2H3
InChIKeyIPWOSEYWNUJGTG-UHFFFAOYSA-N
MW239.43 g/mol
LogP3.76
Rot. Bonds7

About 2-(4-hexan-3-ylcyclohexa-2,4-dien-1-yl)sulfanylethanamine

2-(4-hexan-3-ylcyclohexa-2,4-dien-1-yl)sulfanylethanamine (PubChem CID 134316613) has the molecular formula C14H25NS and a molecular weight of 239.43 g/mol. Its IUPAC name is 2-(4-hexan-3-ylcyclohexa-2,4-dien-1-yl)sulfanylethanamine.

Molecular Properties

Compound Name2-(4-hexan-3-ylcyclohexa-2,4-dien-1-yl)sulfanylethanamine
PubChem CID134316613
Molecular FormulaC14H25NS
Molecular Weight239.43 g/mol
Exact Mass239.17
IUPAC Name2-(4-hexan-3-ylcyclohexa-2,4-dien-1-yl)sulfanylethanamine
SMILESCCCC(CC)C1=CCC(SCCN)C=C1
InChIInChI=1S/C14H25NS/c1-3-5-12(4-2)13-6-8-14(9-7-13)16-11-10-15/h6-8,12,14H,3-5,9-11,15H2,1-2H3
InChIKeyIPWOSEYWNUJGTG-UHFFFAOYSA-N
XLogP3.76
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.43
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-hexan-3-ylcyclohexa-2,4-dien-1-yl)sulfanylethanamine?
The IUPAC name of 2-(4-hexan-3-ylcyclohexa-2,4-dien-1-yl)sulfanylethanamine (CID 134316613) is 2-(4-hexan-3-ylcyclohexa-2,4-dien-1-yl)sulfanylethanamine.
What is the SMILES notation for 2-(4-hexan-3-ylcyclohexa-2,4-dien-1-yl)sulfanylethanamine?
The canonical SMILES for 2-(4-hexan-3-ylcyclohexa-2,4-dien-1-yl)sulfanylethanamine is CCCC(CC)C1=CCC(SCCN)C=C1.
What is the InChIKey of 2-(4-hexan-3-ylcyclohexa-2,4-dien-1-yl)sulfanylethanamine?
The InChIKey is IPWOSEYWNUJGTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NS/c1-3-5-12(4-2)13-6-8-14(9-7-13)16-11-10-15/h6-8,12,14H,3-5,9-11,15H2,1-2H3.
What are the key properties of 2-(4-hexan-3-ylcyclohexa-2,4-dien-1-yl)sulfanylethanamine?
2-(4-hexan-3-ylcyclohexa-2,4-dien-1-yl)sulfanylethanamine has a molecular weight of 239.43 g/mol, XLogP of 3.76, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hexan-3-ylcyclohexa-2,4-dien-1-yl)sulfanylethanamine is sourced from PubChem (CID 134316613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).