1-[4-amino-6-(furan-2-yl)-2-methylhexan-3-yl]cyclopropane-1-thiol

C14H23NOS — CID 146386178

IUPAC1-[4-amino-6-(furan-2-yl)-2-methylhexan-3-yl]cyclopropane-1-thiol
SMILESCC(C)C(C(N)CCc1ccco1)C1(S)CC1
InChIInChI=1S/C14H23NOS/c1-10(2)13(14(17)7-8-14)12(15)6-5-11-4-3-9-16-11/h3-4,9-10,12-13,17H,5-8,15H2,1-2H3
InChIKeyQBPOTNVXGNNWRG-UHFFFAOYSA-N
MW253.41 g/mol
LogP3.27
Rot. Bonds6

About 1-[4-amino-6-(furan-2-yl)-2-methylhexan-3-yl]cyclopropane-1-thiol

1-[4-amino-6-(furan-2-yl)-2-methylhexan-3-yl]cyclopropane-1-thiol (PubChem CID 146386178) has the molecular formula C14H23NOS and a molecular weight of 253.41 g/mol. Its IUPAC name is 1-[4-amino-6-(furan-2-yl)-2-methylhexan-3-yl]cyclopropane-1-thiol.

Molecular Properties

Compound Name1-[4-amino-6-(furan-2-yl)-2-methylhexan-3-yl]cyclopropane-1-thiol
PubChem CID146386178
Molecular FormulaC14H23NOS
Molecular Weight253.41 g/mol
Exact Mass253.15
IUPAC Name1-[4-amino-6-(furan-2-yl)-2-methylhexan-3-yl]cyclopropane-1-thiol
SMILESCC(C)C(C(N)CCc1ccco1)C1(S)CC1
InChIInChI=1S/C14H23NOS/c1-10(2)13(14(17)7-8-14)12(15)6-5-11-4-3-9-16-11/h3-4,9-10,12-13,17H,5-8,15H2,1-2H3
InChIKeyQBPOTNVXGNNWRG-UHFFFAOYSA-N
XLogP3.27
TPSA39.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.41
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R)-1-(furan-2-yl)-4-methylpentan-3-amine
CID 94915074
1,4-bis(furan-2-yl)butan-2-amine
CID 105177346
2-(3-methylhexyl)furan
CID 12840321
2-(furan-2-yl)-1-(1-methylcyclopropyl)ethanamine
CID 83182565
1-(furan-2-yl)-6-methylheptan-3-ol
CID 105085501
2-[4-(furan-2-yl)butan-2-ylamino]-N'-hydroxypropanimidamide
CID 77030711
1-(2,5-dimethylphenyl)-4-(furan-2-yl)butan-2-amine
CID 55087006
N-[4-(furan-2-yl)butan-2-yl]-2-methyl-1-phenylpropan-1-amine
CID 43685449
4-(furan-2-yl)-1-(4-methylphenyl)butan-2-amine
CID 61077814
6,6,6-trifluoro-1-(furan-2-yl)hexan-3-amine
CID 105156341
2-[1-[4-(furan-2-yl)butan-2-ylcarbamoylamino]cyclobutyl]acetic acid
CID 79842257
3-(furan-2-yl)-1-(2-propan-2-yloxyphenyl)propan-1-amine
CID 105170945

Frequently Asked Questions

What is the IUPAC name of 1-[4-amino-6-(furan-2-yl)-2-methylhexan-3-yl]cyclopropane-1-thiol?
The IUPAC name of 1-[4-amino-6-(furan-2-yl)-2-methylhexan-3-yl]cyclopropane-1-thiol (CID 146386178) is 1-[4-amino-6-(furan-2-yl)-2-methylhexan-3-yl]cyclopropane-1-thiol.
What is the SMILES notation for 1-[4-amino-6-(furan-2-yl)-2-methylhexan-3-yl]cyclopropane-1-thiol?
The canonical SMILES for 1-[4-amino-6-(furan-2-yl)-2-methylhexan-3-yl]cyclopropane-1-thiol is CC(C)C(C(N)CCc1ccco1)C1(S)CC1.
What is the InChIKey of 1-[4-amino-6-(furan-2-yl)-2-methylhexan-3-yl]cyclopropane-1-thiol?
The InChIKey is QBPOTNVXGNNWRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NOS/c1-10(2)13(14(17)7-8-14)12(15)6-5-11-4-3-9-16-11/h3-4,9-10,12-13,17H,5-8,15H2,1-2H3.
What are the key properties of 1-[4-amino-6-(furan-2-yl)-2-methylhexan-3-yl]cyclopropane-1-thiol?
1-[4-amino-6-(furan-2-yl)-2-methylhexan-3-yl]cyclopropane-1-thiol has a molecular weight of 253.41 g/mol, XLogP of 3.27, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-amino-6-(furan-2-yl)-2-methylhexan-3-yl]cyclopropane-1-thiol is sourced from PubChem (CID 146386178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).