(2-pentylsulfinylcycloheptyl)methanamine

C13H27NOS — CID 107766855

IUPAC(2-pentylsulfinylcycloheptyl)methanamine
SMILESCCCCCS(=O)C1CCCCCC1CN
InChIInChI=1S/C13H27NOS/c1-2-3-7-10-16(15)13-9-6-4-5-8-12(13)11-14/h12-13H,2-11,14H2,1H3
InChIKeyVCXMUCCCKAQKPW-UHFFFAOYSA-N
MW245.43 g/mol
LogP2.83
Rot. Bonds6

About (2-pentylsulfinylcycloheptyl)methanamine

(2-pentylsulfinylcycloheptyl)methanamine (PubChem CID 107766855) has the molecular formula C13H27NOS and a molecular weight of 245.43 g/mol. Its IUPAC name is (2-pentylsulfinylcycloheptyl)methanamine.

Molecular Properties

Compound Name(2-pentylsulfinylcycloheptyl)methanamine
PubChem CID107766855
Molecular FormulaC13H27NOS
Molecular Weight245.43 g/mol
Exact Mass245.18
IUPAC Name(2-pentylsulfinylcycloheptyl)methanamine
SMILESCCCCCS(=O)C1CCCCCC1CN
InChIInChI=1S/C13H27NOS/c1-2-3-7-10-16(15)13-9-6-4-5-8-12(13)11-14/h12-13H,2-11,14H2,1H3
InChIKeyVCXMUCCCKAQKPW-UHFFFAOYSA-N
XLogP2.83
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.43
LogP ≤ 52.83
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

(4-tert-butyl-2-pentylsulfinylcyclohexyl)methanamine
CID 107766846
2-pentylsulfinyl-N-propylcyclooctan-1-amine
CID 107759026
2-methyl-3-pentylsulfinylcyclopentan-1-amine
CID 107758936
2-[2-(aminomethyl)cyclohexyl]sulfinyl-N-propylacetamide
CID 114233410
[(1S,2S)-2-[(S)-dodecylsulfinyl]cyclohexyl] acetate
CID 40732297
2-pentylsulfinyl-4-propylcyclohexan-1-amine
CID 107758994
4-tert-butyl-2-butylsulfinylcyclohexan-1-amine
CID 64653726
1-methyl-2-propylsulfinylcyclohexane
CID 21427687
2-ethylsulfinylcyclododecan-1-amine
CID 64653771
1-[2-(aminomethyl)cyclohexyl]octan-1-one
CID 116584516
2-butylsulfinylcyclopentane-1-carbonitrile
CID 64692329
(2-pentylsulfonylcyclohexyl)methanamine
CID 107766733

Frequently Asked Questions

What is the IUPAC name of (2-pentylsulfinylcycloheptyl)methanamine?
The IUPAC name of (2-pentylsulfinylcycloheptyl)methanamine (CID 107766855) is (2-pentylsulfinylcycloheptyl)methanamine.
What is the SMILES notation for (2-pentylsulfinylcycloheptyl)methanamine?
The canonical SMILES for (2-pentylsulfinylcycloheptyl)methanamine is CCCCCS(=O)C1CCCCCC1CN.
What is the InChIKey of (2-pentylsulfinylcycloheptyl)methanamine?
The InChIKey is VCXMUCCCKAQKPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NOS/c1-2-3-7-10-16(15)13-9-6-4-5-8-12(13)11-14/h12-13H,2-11,14H2,1H3.
What are the key properties of (2-pentylsulfinylcycloheptyl)methanamine?
(2-pentylsulfinylcycloheptyl)methanamine has a molecular weight of 245.43 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-pentylsulfinylcycloheptyl)methanamine is sourced from PubChem (CID 107766855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).