2-methyl-N-octylthian-3-amine

C14H29NS — CID 115567011

IUPAC2-methyl-N-octylthian-3-amine
SMILESCCCCCCCCNC1CCCSC1C
InChIInChI=1S/C14H29NS/c1-3-4-5-6-7-8-11-15-14-10-9-12-16-13(14)2/h13-15H,3-12H2,1-2H3
InChIKeyHGYMJHVBRSDFQR-UHFFFAOYSA-N
MW243.46 g/mol
LogP4.22
Rot. Bonds8

About 2-methyl-N-octylthian-3-amine

2-methyl-N-octylthian-3-amine (PubChem CID 115567011) has the molecular formula C14H29NS and a molecular weight of 243.46 g/mol. Its IUPAC name is 2-methyl-N-octylthian-3-amine.

Molecular Properties

Compound Name2-methyl-N-octylthian-3-amine
PubChem CID115567011
Molecular FormulaC14H29NS
Molecular Weight243.46 g/mol
Exact Mass243.20
IUPAC Name2-methyl-N-octylthian-3-amine
SMILESCCCCCCCCNC1CCCSC1C
InChIInChI=1S/C14H29NS/c1-3-4-5-6-7-8-11-15-14-10-9-12-16-13(14)2/h13-15H,3-12H2,1-2H3
InChIKeyHGYMJHVBRSDFQR-UHFFFAOYSA-N
XLogP4.22
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.46
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N'-(2-methylthian-3-yl)butane-1,4-diamine
CID 79957665
2-methyl-N-(4-propan-2-yloxybutyl)thian-3-amine
CID 106007631
2-(nonylamino)cyclohexan-1-ol
CID 62360571
2-methyl-N-(3-piperidin-1-ylpropyl)thian-3-amine
CID 79956996
trans-(1R,2R)-2-(pentylamino)cyclohexan-1-ol
CID 102730848
N-but-3-ynyl-2-methylthian-3-amine
CID 79957686
trans-(1R,2R)-2-N-dodecylcyclohexane-1,2-diamine
CID 158355577
2-ethyl-N-heptylcyclohexan-1-amine
CID 43709374
2-chloro-N-nonylcyclohexan-1-amine
CID 65025435
N',N'-dimethyl-N-(2-methylthiolan-3-yl)butane-1,4-diamine
CID 102671776
trans-(1R,2R)-2-N-hexylcyclohexane-1,2-diamine;dihydrochloride
CID 139240198
2-[(2-methylthian-3-yl)amino]ethanesulfonamide
CID 79957817

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-octylthian-3-amine?
The IUPAC name of 2-methyl-N-octylthian-3-amine (CID 115567011) is 2-methyl-N-octylthian-3-amine.
What is the SMILES notation for 2-methyl-N-octylthian-3-amine?
The canonical SMILES for 2-methyl-N-octylthian-3-amine is CCCCCCCCNC1CCCSC1C.
What is the InChIKey of 2-methyl-N-octylthian-3-amine?
The InChIKey is HGYMJHVBRSDFQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29NS/c1-3-4-5-6-7-8-11-15-14-10-9-12-16-13(14)2/h13-15H,3-12H2,1-2H3.
What are the key properties of 2-methyl-N-octylthian-3-amine?
2-methyl-N-octylthian-3-amine has a molecular weight of 243.46 g/mol, XLogP of 4.22, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-octylthian-3-amine is sourced from PubChem (CID 115567011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).